Optical properties of 4 A single-walled carbon nanotubes inside the zeolite channels studied from first principles calculations

摘要

The structural, electronic, and optical properties of 4 A single-walledcarbon nanotubes (SWNTs) contained inside the zeolite channels have beenstudied based upon the density-functional theory in the local-densityapproximation (LDA). Our calculated results indicate that the relaxedgeometrical structures for the smallest SWNTs in the zeolite channels are muchdifferent from those of the ideal isolated SWNTs, producing a great effect ontheir physical properties. It is found that all three kinds of 4 A SWNTs canpossibly exist inside the Zeolite channels. Especially, as an example, we havealso studied the coupling effect between the ALPO_4-5 zeolite and the tube(5,0) inside it, and found that the zeolite has real effects on the electronicstructure and optical properties of the inside (5,0) tube.